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Substance Name: 1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((3-phenylpropoxy)methyl)-, chloride
RN: 91900-16-2
InChIKey: MNAHXOPJHCWFKN-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C15-H20-N3-O2.Cl

Molecular Weight

  • 309.795
 
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Names and Synonyms

Synonym

  • 2-((Hydroxyimino)methyl)-1-methyl-3-((3-phenylpropoxy)methyl)-1H-imidazolium chloride

Systematic Name

  • 1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((3-phenylpropoxy)methyl)-, chloride

Registry Numbers

CAS Registry Number

  • 91900-16-2

System Generated Number

  • 0091900162

Molecular Formulas

Molecular Formula

  • C15-H20-N3-O2.Cl

Molecular Formula Fragments

  • C15-H20-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C15H19N3O2.ClH/c1-17-9-10-18(15(17)12-16-19)13-20-11-5-8-14-6-3-2-4-7-14;/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3;1H

InChIKey

MNAHXOPJHCWFKN-UHFFFAOYSA-N

Smiles

Cn1cc[n+](c1/C=N/O)COCCCc2ccccc2.[Cl-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 181mg/kg (181mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 493, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.45 (none)   EXP
Water Solubility 2.61E+04 mg/L 25 EST
Vapor Pressure 2.43E-11 mm Hg 25 EST
Henry's Law Constant 1.89E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.20E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.